! Pwscf input file created with ciftopw.py
! Compound: LiAu(S2O7)2
&control
calculation = 'bands'
prefix = 'LiAuxS2O7x2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 10.0571217134580007
celldm(2) = 1.2207628711010898
celldm(3) = 1.5721909056745584
celldm(4) = -0.3087181959140106
celldm(5) = -0.0029845085902447
celldm(6) = -0.2178536714664717
nat = 20
ntyp = 4
ecutwfc = 103.00000000
ecutrho = 424.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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